2-[(2S)-7-methyl-3-methylidenetridecan-2-yl]oxyoxane

C20H38O2 — CID 11151062

IUPAC2-[(2S)-7-methyl-3-methylidenetridecan-2-yl]oxyoxane
SMILESC=C(CCCC(C)CCCCCC)[C@H](C)OC1CCCCO1
InChIInChI=1S/C20H38O2/c1-5-6-7-8-12-17(2)13-11-14-18(3)19(4)22-20-15-9-10-16-21-20/h17,19-20H,3,5-16H2,1-2,4H3/t17?,19-,20?/m0/s1
InChIKeyYJLJTGUQLFJYBU-SYYJFZTOSA-N
MW310.52 g/mol
LogP6.25
Rot. Bonds12

About 2-[(2S)-7-methyl-3-methylidenetridecan-2-yl]oxyoxane

2-[(2S)-7-methyl-3-methylidenetridecan-2-yl]oxyoxane (PubChem CID 11151062) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is 2-[(2S)-7-methyl-3-methylidenetridecan-2-yl]oxyoxane.

Molecular Properties

Compound Name2-[(2S)-7-methyl-3-methylidenetridecan-2-yl]oxyoxane
PubChem CID11151062
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Name2-[(2S)-7-methyl-3-methylidenetridecan-2-yl]oxyoxane
SMILESC=C(CCCC(C)CCCCCC)[C@H](C)OC1CCCCO1
InChIInChI=1S/C20H38O2/c1-5-6-7-8-12-17(2)13-11-14-18(3)19(4)22-20-15-9-10-16-21-20/h17,19-20H,3,5-16H2,1-2,4H3/t17?,19-,20?/m0/s1
InChIKeyYJLJTGUQLFJYBU-SYYJFZTOSA-N
XLogP6.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-7-methyl-3-methylidenetridecan-2-yl]oxyoxane?
The IUPAC name of 2-[(2S)-7-methyl-3-methylidenetridecan-2-yl]oxyoxane (CID 11151062) is 2-[(2S)-7-methyl-3-methylidenetridecan-2-yl]oxyoxane.
What is the SMILES notation for 2-[(2S)-7-methyl-3-methylidenetridecan-2-yl]oxyoxane?
The canonical SMILES for 2-[(2S)-7-methyl-3-methylidenetridecan-2-yl]oxyoxane is C=C(CCCC(C)CCCCCC)[C@H](C)OC1CCCCO1.
What is the InChIKey of 2-[(2S)-7-methyl-3-methylidenetridecan-2-yl]oxyoxane?
The InChIKey is YJLJTGUQLFJYBU-SYYJFZTOSA-N. The full InChI is InChI=1S/C20H38O2/c1-5-6-7-8-12-17(2)13-11-14-18(3)19(4)22-20-15-9-10-16-21-20/h17,19-20H,3,5-16H2,1-2,4H3/t17?,19-,20?/m0/s1.
What are the key properties of 2-[(2S)-7-methyl-3-methylidenetridecan-2-yl]oxyoxane?
2-[(2S)-7-methyl-3-methylidenetridecan-2-yl]oxyoxane has a molecular weight of 310.52 g/mol, XLogP of 6.25, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-7-methyl-3-methylidenetridecan-2-yl]oxyoxane is sourced from PubChem (CID 11151062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).